MassBank Record: SM840252



 Chloridazon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure

ACCESSION: SM840252
RECORD_TITLE: Chloridazon; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8402

CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H8ClN3O CH$EXACT_MASS: 221.03559 CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)c1ccccc1 CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 CH$LINK: CAS 1698-60-8 CH$LINK: CHEBI 81838 CH$LINK: KEGG C18570 CH$LINK: PUBCHEM CID:15546 CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 14790
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.567 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9847 MS$FOCUSED_ION: PRECURSOR_M/Z 220.0283 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0090000000-b2635e2099338682f9e3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 193.987 C6HClN5O- 1 193.9875 -2.47 220.0284 C10H7ClN3O- 1 220.0283 0.34 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 193.987 2665.5 53 220.0284 50098 999 //